Compound information
- Natural Products
- ZC750282
- Molecular Formula
- C10H10ClNO2
- Molecular Weight
- 211.04000624 g/mol
- Structure
-
- IUPAC Name
- N-(3-chloro-4-methoxy-phenyl)prop-2-enamide
- InChI
- InChI=1S/C10H10ClNO2/c1-3-10(13)12-7-4-5-9(14-2)8(11)6-7/h3-6H,1H2,2H3,(H,12,13)
- InChI Key
- LUDGSODUXQZARC-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(OC)c(Cl)c1
- Source
- ZINC000036334184
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 2.709 |
| LogS | -3.209 | LogD | 2.677 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.084 | Pgp substrate | 0.058 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.796 | Caco-2 | -4.558 |
| MDCK | -4.658 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.983 | PPB | 96.158 |
| VD | 0.683 | Fu | 1.404 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.815 | CYP2B6 substrate | 0.599 |
| CYP2C19 inhibitor | 0.482 | CYP2C19 substrate | 0.726 |
| CYP2C8 substrate | 0.756 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.422 | CYP2D6 inhibitor | 0.059 |
| CYP2D6 substrate | 0.817 | CYP2E1 substrate | 0.972 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.734 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.562 | CL | 11.162 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.057 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.147 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.397 | Eye Corrosion | 0.334 |
| Eye Irritation | 0.959 | Respiratory Toxicity | 0.136 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.756 | IGC50 | 3.587 |
| LC50FM | 4.795 | LC50DM | 4.865 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.26 | NR-AR-LBD | 0.285 |
| NR-AhR | 0.8 | NR-Aromatase | 0.113 |
| NR-ER | 0.522 | NR-ER-LBD | 0.46 |
| NR-PPAR-gamma | 0.768 | SR-ARE | 0.889 |
| SR-ATAD5 | 0.718 | SR-HSE | 0.371 |
| SR-MMP | 0.72 | SR-p53 | 0.826 |
Similar covalent drugs
No similar covalent drugs found for this compound.